2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione

C17H14ClNO2S — CID 8551981

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)11-22-10-9-19-16(20)14-3-1-2-4-15(14)17(19)21/h1-8H,9-11H2
InChIKeyNFTVISNCSREWQP-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione

2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 8551981) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
PubChem CID8551981
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)11-22-10-9-19-16(20)14-3-1-2-4-15(14)17(19)21/h1-8H,9-11H2
InChIKeyNFTVISNCSREWQP-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

9b-(3-Chlorophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455088
9b-(3,5-Dichlorophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455102
Thiazoloisoindol-5-one deriv. 53
CID 455125
Thiazoloisoindol-5-one deriv. 58
CID 455130
(9bR)-8-chloro-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5-one
CID 455188
5-[(4-Chlorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71460379
9b-(4-Chlorophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455084
9b-(3,4-Dichlorophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455103
Thiazoloisoindol-5-one deriv. 51
CID 455123
2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
CID 265185
2-[2-(phenylthio)ethyl]-1H-isoindole-1,3(2H)-dione
CID 934453
2-[(2-benzyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)sulfanyl]acetic acid
CID 2998770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione (CID 8551981) is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is NFTVISNCSREWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)11-22-10-9-19-16(20)14-3-1-2-4-15(14)17(19)21/h1-8H,9-11H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 331.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8551981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).